Docking and scoring in virtual screening for drug discovery: methods and applications
DB Kitchen, H Decornez, JR Furr… - Nature reviews Drug …, 2004 - nature.com
Computational approaches that'dock'small molecules into the structures of macromolecular
targets and'score'their potential complementarity to binding sites are widely used in hit …
targets and'score'their potential complementarity to binding sites are widely used in hit …
The many roles of computation in drug discovery
WL Jorgensen - Science, 2004 - science.org
The Many Roles of Computation in Drug Discovery | Science news careers commentary
Journals Science Science brought to you byGoogle Indexer Log in science science …
Journals Science Science brought to you byGoogle Indexer Log in science science …
A critical assessment of docking programs and scoring functions
GL Warren, CW Andrews, AM Capelli… - Journal of medicinal …, 2006 - ACS Publications
Docking is a computational technique that samples conformations of small molecules in
protein binding sites; scoring functions are used to assess which of these conformations best …
protein binding sites; scoring functions are used to assess which of these conformations best …
Combining docking and molecular dynamic simulations in drug design
H Alonso, AA Bliznyuk… - Medicinal research reviews, 2006 - Wiley Online Library
A rational approach is needed to maximize the chances of finding new drugs, and to exploit
the opportunities of potential new drug targets emerging from genomic and proteomic …
the opportunities of potential new drug targets emerging from genomic and proteomic …
Lead discovery using molecular docking
As the structures of more and more proteins and nucleic acids become available, molecular
docking is increasingly considered for lead discovery. Recent studies consider the hit-rate …
docking is increasingly considered for lead discovery. Recent studies consider the hit-rate …
Can we trust docking results? Evaluation of seven commonly used programs on PDBbind database
D Plewczynski, M Łaźniewski… - Journal of …, 2011 - Wiley Online Library
Docking is one of the most commonly used techniques in drug design. It is used for both
identifying correct poses of a ligand in the binding site of a protein as well as for the …
identifying correct poses of a ligand in the binding site of a protein as well as for the …
Towards the development of universal, fast and highly accurate docking/scoring methods: a long way to go
N Moitessier, P Englebienne, D Lee… - British journal of …, 2008 - Wiley Online Library
Accelerating the drug discovery process requires predictive computational protocols
capable of reducing or simplifying the synthetic and/or combinatorial challenge. Docking …
capable of reducing or simplifying the synthetic and/or combinatorial challenge. Docking …
Virtual screening in drug discovery-a computational perspective
AS Reddy, SP Pati, PP Kumar… - Current Protein and …, 2007 - ingentaconnect.com
Virtual screening emerged as an important tool in our quest to access novel drug like
compounds. There are a wide range of comparable and contrasting methodological …
compounds. There are a wide range of comparable and contrasting methodological …
A detailed comparison of current docking and scoring methods on systems of pharmaceutical relevance
E Perola, WP Walters… - … : Structure, Function, and …, 2004 - Wiley Online Library
A thorough evaluation of some of the most advanced docking and scoring methods currently
available is described, and guidelines for the choice of an appropriate protocol for docking …
available is described, and guidelines for the choice of an appropriate protocol for docking …
Assessing scoring functions for protein− ligand interactions
An assessment of nine scoring functions commonly applied in docking using a set of 189
protein− ligand complexes is presented. The scoring functions include the CHARMm …
protein− ligand complexes is presented. The scoring functions include the CHARMm …